data_VNI
#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************

_cell_length_a                  10.0020(0)
_cell_length_b                  10.0020(0)
_cell_length_c                  34.1410(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P 42/n c m'
_symmetry_Int_Tables_number         138
_space_group.IT_coordinate_system_code  '2'
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-y,+x,1/2+z'
'1/2-x,1/2-y,+z'
'+y,1/2-x,1/2+z'
'1/2-x,+y,1/2+z'
'+y,+x,+z'
'+x,1/2-y,1/2+z'
'1/2-y,1/2-x,+z'
'-x,-y,-z'
'1/2+y,-x,1/2-z'
'1/2+x,1/2+y,-z'
'-y,1/2+x,1/2-z'
'1/2+x,-y,1/2-z'
'-y,-x,-z'
'-x,1/2+y,1/2-z'
'1/2+y,1/2+x,-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.0045    0.8183    0.9212
    O2    O     0.0345    0.6515    0.8626
    O3    O     0.1056    0.5802    0.9336
    O4    O     0.2500    0.7500    0.8954
    O5    O     0.1585    0.1585    0.4623
    O6    O     0.0000    0.0000    0.5000
    O7    O     0.0030    0.0030    0.2442
    O8    O     0.0640    0.2500    0.2640
    O9    O     0.0598    0.0598    0.3172
   O10    O     0.1212    0.1212    0.6989
   O11    O     0.1574    0.1574    0.0180
   O12    O     0.2500    0.2500    0.0839
    T1    Si    0.0985    0.7029    0.9032
    T2    Si    0.0455    0.0455    0.4569
    T3    Si    0.0946    0.0946    0.2723
    T4    Si    0.1084    0.1084    0.7458
    T5    Si    0.9554    0.9554    0.3361
    T6    Si    0.1454    0.1454    0.0650
    T7    Si    0.2500    0.2500    0.4904

